Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Recurso digital |
| Language: | |
| Published: |
Zenodo
2025
|
| Online Access: | https://doi.org/10.5281/zenodo.18031289 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Table of Contents:
- <p>This dataset contains all Gaussian output files containing frequencies and ZPEs, including anharmonic ZPEs where available, calculated using both the B3LYP/631+G(d,p) and CCSD/aug-cc-pVTZ methods, as well as analysis scripts used to generate all results, tables, and figures for manuscript "Theoretical estimates of equilibrium clumped-isotope distributions for aqueous O2 and fourteen sulfoxyaniosn" by Eleanor R. Hughes, Jordon D. Hemingway, and David T. Johnston.</p>